DETERMINATION OF PARTIAL ATOMIC CHARGES FROM ABINITIO MOLECULAR ELECTROSTATIC POTENTIALS - APPLICATION TO FORMAMIDE, METHANOL, AND FORMIC-ACID

被引：361

作者：

MOMANY, FA

机构：

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1978年 / 82卷 / 05期

关键词：

D O I：

10.1021/j100494a019

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

收藏

页码：592 / 601

页数：10

相关论文

共 32 条

[1] A REINVESTIGATION OF STRUCTURE OF MONOMER AND DIMER FORMIC ACID BY GAS ELECTRON DIFFRACTION TECHNIQUE
ALMENNINGEN, A
BASTIANSEN, O
MOTZFELDT, T
[J]. ACTA CHEMICA SCANDINAVICA, 1969, 23 (08): : 2848 - +
[2] PARTITIONING AND CHARACTERIZATION OF MOLECULAR CHARGE DISTRIBUTIONS
BADER, RFW
BEDDALL, PM
CADE, PE
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (13) : 3095 - +
[3] N- VERSUS O-PROTON AFFINITIES OF AMIDE GROUP - AB-INITIO ELECTROSTATIC MOLECULAR POTENTIALS
BONACCORSI, R
TOMASI, J
SCROCCO, E
PULLMAN, A
[J]. CHEMICAL PHYSICS LETTERS, 1972, 12 (04) : 622 - +
[4] MULTIPOLE EXPANSIONS OF ELECTROSTATIC MOLECULAR POTENTIAL
BONACCORSI, R
CIMIRAGLIA, R
SCROCCO, E
TOMASI, J
[J]. THEORETICA CHIMICA ACTA, 1974, 33 (02): : 97 - 103
[5] MOLECULAR SCF CALCULATIONS FOR GROUND STATE OF SOME 3-MEMBERED RING MOLECULES - CIS AND TRANS DIAZIRIDINE, OXAZIRIDINE AND CORRESPONDING IMMINIUM IONS
BONACCORSI, R
SCROCCO, E
TOMASI, J
[J]. THEORETICA CHIMICA ACTA, 1971, 21 (01): : 17 - +
[6] GROUP CONTRIBUTIONS TO ELECTROSTATIC MOLECULAR POTENTIAL
BONACCORSI, R
SCROCCO, E
TOMASI, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (14) : 4049 - 4054
[7] APPROXIMATE EXPRESSION OF ELECTROSTATIC MOLECULAR POTENTIAL IN TERMS OF COMPLETELY TRANSFERABLE GROUP CONTRIBUTIONS
BONACCORSI, R
SCROCCO, E
TOMASI, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) : 4546 - 4554
[8] NEW APPROACH TO EMPIRICAL INTERMOLECULAR AND CONFORMATIONAL POTENTIAL-ENERGY FUNCTIONS .2. APPLICATIONS TO CRYSTAL PACKING, ROTATIONAL BARRIERS, AND CONFORMATIONAL-ANALYSIS
BURGESS, AW
SHIPMAN, LL
SCHERAGA, HA
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1975, 72 (03) : 854 - 858
[9] RESULTS OF AB-INITIO CALCULATIONS ON FORMAMIDE
CHRISTENSEN, DH
KORTZEBORN, RN
BAK, B
LED, JJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (10) : 3912 - 3922
[10] CHRISTOF.RE, 1971, CHEM PHYS LETT, V8, P4, DOI 10.1016/0009-2614(71)80561-4

← 1 2 3 4 →